N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide

C27H22N2O4S — CID 16833364

IUPACN-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O4S/c30-26(28-22-14-8-12-19-9-4-5-13-21(19)22)18-29-23-15-6-7-16-24(23)34(32,33)25(17-27(29)31)20-10-2-1-3-11-20/h1-16,25H,17-18H2,(H,28,30)
InChIKeyHLPQPTJOZAFKOZ-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.73
Rot. Bonds4

About N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide

N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (PubChem CID 16833364) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
PubChem CID16833364
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC NameN-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
SMILESO=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)Nc1cccc2ccccc12
InChIInChI=1S/C27H22N2O4S/c30-26(28-22-14-8-12-19-9-4-5-13-21(19)22)18-29-23-15-6-7-16-24(23)34(32,33)25(17-27(29)31)20-10-2-1-3-11-20/h1-16,25H,17-18H2,(H,28,30)
InChIKeyHLPQPTJOZAFKOZ-UHFFFAOYSA-N
XLogP4.73
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890389
N-(4-fluorophenyl)-2-[(2R)-1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 41061374
N-(3-chlorophenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890391
N-(2,5-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954912
methyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890401
N-naphthalen-1-yl-2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide
CID 16833356
N-(1,3-benzodioxol-5-yl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890398
N-(3,4-dimethoxyphenyl)-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 16833370
ethyl 4-[[2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetyl]amino]benzoate
CID 20890400
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833443
N-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide
CID 16833398
N-(2-ethoxyphenyl)-2-(2-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 20890366

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The IUPAC name of N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide (CID 16833364) is N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide.
What is the SMILES notation for N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The canonical SMILES for N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is O=C(CN1C(=O)CC(c2ccccc2)S(=O)(=O)c2ccccc21)Nc1cccc2ccccc12.
What is the InChIKey of N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
The InChIKey is HLPQPTJOZAFKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c30-26(28-22-14-8-12-19-9-4-5-13-21(19)22)18-29-23-15-6-7-16-24(23)34(32,33)25(17-27(29)31)20-10-2-1-3-11-20/h1-16,25H,17-18H2,(H,28,30).
What are the key properties of N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide?
N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide has a molecular weight of 470.55 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-(1,1,4-trioxo-2-phenyl-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetamide is sourced from PubChem (CID 16833364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).